Kröger Leif C, Kopp Wassja A, Döntgen Malte, Leonhard Kai
Chair of Technical Thermodynamics, RWTH Aachen University , D-52062 Aachen, Germany.
J Chem Theory Comput. 2017 Sep 12;13(9):3955-3960. doi: 10.1021/acs.jctc.7b00524. Epub 2017 Aug 4.
Reactive molecular dynamics (MD) simulations are a versatile tool which allow for studying reaction pathways and rates simultaneously. However, most reactions will be observed only a few times in such a simulation due to computational limitations or slow kinetics, and it is unclear how this will influence the obtained rate constants. Therefore, we propose a method based on the Poisson distribution to assess the statistical uncertainty of reaction rate constants obtained from reactive MD simulations.
反应分子动力学（MD）模拟是一种通用工具，可同时用于研究反应途径和速率。然而，由于计算限制或动力学缓慢，在这样的模拟中大多数反应只能被观测到几次，并且尚不清楚这将如何影响所获得的速率常数。因此，我们提出一种基于泊松分布的方法来评估从反应分子动力学模拟中获得的反应速率常数的统计不确定性。
